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BioLiP

PDB CCD ID: 0KE
Number of entries in BioLiP: 4
Chemical formula: C18 H20 N3 O8 P
InChI: InChI=1S/C18H20N3O8P/c1-10-17(22)14(12(7-19-10)9-29-30(25,26)27)8-20-15-5-11-3-4-13(28-2)6-16(11)21(24)18(15)23/h3-7,20,22,24H,8-9H2,1-2H3,(H2,25,26,27)
InChIKey: QSKPSFPICSGYQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)cc2)N(O)C3=O)C
CACTVS 3.370COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)O
Name:(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZINC: ZINC000098207819
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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